GENERAL INFO

Title: 000005843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -684.544671888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3771 -0.0912 0.9187 1.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7093 -91.3271 -79.9499 0.4902 -2.2635 -1.2516

JOB |

Energies

Energy Value Units
SCF Done: -684.544687672 Eh
Zero-point correction 0.208958 Eh
Thermal correction to Energy 0.221001 Eh
Thermal correction to Enthalpy 0.221945 Eh
Thermal correction to Gibbs Free Energy 0.170417 Eh
Sum of electronic and zero-point Energies -684.335729 Eh
Sum of electronic and thermal Energies -684.323687 Eh
Sum of electronic and thermal Enthalpies -684.322743 Eh
Sum of electronic and thermal Free Energies -684.374271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 -0.0278 0.8524 1.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6030 -91.4430 -80.1492 0.3490 -2.6802 -0.4816

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